Phomochromone A

Details

• Internal ID: 3d537170-6ea6-49a5-ba69-b737435fd958
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (2R)-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C12H14O3/c1-6-4-9-10(13)5-7(2)15-12(9)8(3)11(6)14/h4,7,14H,5H2,1-3H3/t7-/m1/s1
• InChI Key: NRMKSSJMSPJBPA-SSDOTTSWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (2R)-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromen-4-one
• RefChem:173319
• CHEBI:216451

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.7664	76.64%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7237	72.37%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8491	84.91%
OATP1B3 inhibitior	+	0.9895	98.95%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9333	93.33%
P-glycoprotein inhibitior	-	0.9386	93.86%
P-glycoprotein substrate	-	0.8946	89.46%
CYP3A4 substrate	-	0.5465	54.65%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.7155	71.55%
CYP3A4 inhibition	-	0.9019	90.19%
CYP2C9 inhibition	-	0.8968	89.68%
CYP2C19 inhibition	-	0.6830	68.30%
CYP2D6 inhibition	-	0.9275	92.75%
CYP1A2 inhibition	+	0.9636	96.36%
CYP2C8 inhibition	-	0.8595	85.95%
CYP inhibitory promiscuity	-	0.8228	82.28%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5821	58.21%
Eye corrosion	-	0.9594	95.94%
Eye irritation	+	0.8861	88.61%
Skin irritation	-	0.5445	54.45%
Skin corrosion	-	0.9618	96.18%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8079	80.79%
Micronuclear	+	0.5777	57.77%
Hepatotoxicity	+	0.7677	76.77%
skin sensitisation	-	0.6402	64.02%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6839	68.39%
Acute Oral Toxicity (c)	III	0.5634	56.34%
Estrogen receptor binding	-	0.6842	68.42%
Androgen receptor binding	-	0.5579	55.79%
Thyroid receptor binding	-	0.5807	58.07%
Glucocorticoid receptor binding	-	0.6250	62.50%
Aromatase binding	-	0.7530	75.30%
PPAR gamma	-	0.5831	58.31%
Honey bee toxicity	-	0.9429	94.29%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8339	83.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	94.96%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.58%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.43%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.37%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.42%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.32%	86.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.65%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.42%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.16%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.04%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.98%	96.21%
CHEMBL4530	P00488	Coagulation factor XIII	81.64%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 52953388
• LOTUS: LTS0053239
• wikiData: Q105184649